N-[1-benzyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 548283
• 分子式: C23H17N5O3
• 平均质量: 411.41278
• 单一同位素质量: 411.13313943
• SMILES: c1(nn(c2c1c(Oc1cnccc1)ccc2)Cc1ccccc1)NC(=O)c1nocc1
• Canonical SMILES: O=C(c1ccon1)Nc1nn(c2c1c(ccc2)Oc1cccnc1)Cc1ccccc1
• InChI: InChI=1S/C23H17N5O3/c29-23(18-11-13-30-27-18)25-22-21-19(28(26-22)15-16-6-2-1-3-7-16)9-4-10-20(21)31-17-8-5-12-24-14-17/h1-14H,15H2,(H,25,26,29)
• InChIKey: CBBFVFZJNMKMDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-benzyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-benzyl-4-(pyridin-3-yloxy)indazol-3-yl]-1,2-oxazole-3-carboxamide
• 别名: N-[1-benzyl-4-(pyridin-3-yloxy)-1H-indazol-3-yl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.422901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8169475
• LogD (pH = 7.4): 3.8592844
• Log P: 3.8638096
• 摩尔折射率: 126.9026 cm^3
• 极化性: 44.032017 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.19
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6